CID 91844592

Einecs 281-772-8

Structural Information

Molecular Formula
C31H32N4O6
SMILES
CC1=CC(C=C(C1=O)C)NOC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)ONC4C=C(C(=O)C(=C4)C)C
InChI
InChI=1S/C31H32N4O6/c1-18-13-26(14-19(2)28(18)36)34-40-30(38)32-24-9-5-22(6-10-24)17-23-7-11-25(12-8-23)33-31(39)41-35-27-15-20(3)29(37)21(4)16-27/h5-16,26-27,34-35H,17H2,1-4H3,(H,32,38)(H,33,39)
InChIKey
OIYSPMYMEABXRN-UHFFFAOYSA-N
Compound name
[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)amino] N-[4-[[4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)amino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.2322 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.23948 235.7
[M+Na]+ 579.22142 237.9
[M-H]- 555.22492 247.7
[M+NH4]+ 574.26602 238.0
[M+K]+ 595.19536 235.0
[M+H-H2O]+ 539.22946 222.6
[M+HCOO]- 601.23040 257.0
[M+CH3COO]- 615.24605 265.8
[M+Na-2H]- 577.20687 232.9
[M]+ 556.23165 236.8
[M]- 556.23275 236.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.